GENERAL INFO

Title: 000087531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -880.834711761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1001 -2.9716 0.0483 2.9737

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2837 -53.0169 -68.2196 -1.3291 -0.0605 -0.3023

JOB |

Energies

Energy Value Units
SCF Done: -880.834705133 Eh
Zero-point correction 0.123249 Eh
Thermal correction to Energy 0.133280 Eh
Thermal correction to Enthalpy 0.134224 Eh
Thermal correction to Gibbs Free Energy 0.087929 Eh
Sum of electronic and zero-point Energies -880.711456 Eh
Sum of electronic and thermal Energies -880.701425 Eh
Sum of electronic and thermal Enthalpies -880.700481 Eh
Sum of electronic and thermal Free Energies -880.746776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3896 2.9481 -0.0071 2.9738

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5855 -53.6854 -68.2233 -4.1368 0.0137 -0.0199

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